REMARK Name = BDB000254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.482 -0.728 1.577 0.00 0.00 +0.025 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.613 -2.044 2.388 0.00 0.00 +0.005 C ATOM 3 C LIG 1 0.734 -3.278 1.487 0.00 0.00 +0.009 C BRANCH 2 4 ATOM 4 C LIG 1 1.819 -1.974 3.350 0.00 0.00 +0.107 C BRANCH 4 5 ATOM 5 N LIG 1 3.075 -1.735 2.666 0.00 0.00 -0.311 N ATOM 6 H LIG 1 3.219 -0.837 2.220 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 4.042 -2.696 2.488 0.00 0.00 +0.248 C ATOM 8 O LIG 1 3.946 -3.826 2.959 0.00 0.00 -0.270 OA BRANCH 7 9 ATOM 9 C LIG 1 5.245 -2.317 1.673 0.00 0.00 +0.078 A ATOM 10 C LIG 1 5.449 -1.060 1.070 0.00 0.00 +0.133 A ATOM 11 C LIG 1 6.587 -0.846 0.277 0.00 0.00 +0.046 A ATOM 12 C LIG 1 7.548 -1.846 0.125 0.00 0.00 +0.004 A ATOM 13 C LIG 1 7.371 -3.078 0.746 0.00 0.00 +0.001 A ATOM 14 C LIG 1 6.226 -3.313 1.508 0.00 0.00 +0.017 A BRANCH 10 15 ATOM 15 O LIG 1 4.486 -0.092 1.196 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 4.951 1.243 1.434 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.491 2.155 0.302 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 2.972 2.139 0.139 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 2.533 3.148 -0.769 0.00 0.00 -0.383 OA ATOM 20 C LIG 1 2.699 2.786 -2.135 0.00 0.00 +0.193 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -0.943 -0.243 1.214 0.00 0.00 +0.080 C BRANCH 21 22 ATOM 22 N LIG 1 -1.706 -0.042 2.461 0.00 0.00 -0.325 NA ATOM 23 H LIG 1 -1.192 0.591 3.076 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -2.589 0.428 2.265 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 -1.690 -1.196 0.242 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -2.432 -2.166 0.987 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.435 -1.835 1.911 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.645 -0.521 -0.761 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 -3.868 0.210 -0.173 0.00 0.00 +0.074 C ATOM 30 C LIG 1 -3.645 1.719 -0.058 0.00 0.00 +0.017 C BRANCH 29 33 ATOM 31 N LIG 1 -5.016 0.291 -2.343 0.00 0.00 -0.315 N ATOM 32 H LIG 1 -4.132 0.612 -2.709 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -5.124 -0.038 -1.009 0.00 0.00 +0.216 C ATOM 34 O LIG 1 -6.163 -0.455 -0.505 0.00 0.00 -0.276 OA BRANCH 31 35 ATOM 35 C LIG 1 -6.122 0.124 -3.263 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 -7.171 1.232 -3.165 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 -5.652 3.300 -3.124 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -6.774 2.555 -3.829 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 19